4-(pyrrolidine-1-sulfonyl)benzonitrile

• ChemBase ID: 258776
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H12N2O2S/c12-9-10-3-5-11(6-4-10)16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-8H2
• InChIKey: OQTRYSSJSADCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)benzonitrile
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)benzonitrile
• Synonyms: 4-(pyrrolidine-1-sulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD04966261
• PubChem SID: 164314686
• PubChem CID: 8405326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2885224
• LogD (pH = 7.4): 1.2885224
• Log P: 1.2885224
• Molar Refractivity: 61.2719 cm^3
• Polarizability: 24.087467 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%